CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191162_s0 (2533453)

Formula C₂₈H₂₆N₄O₄

MW 482.54

InChIKey XGUYKMYUBRBORV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.7187

PSA 97.56

MR 139.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.41818

PM7_Total_Energy_ev -5714.0989

PM7_Electronic_Energy_ev -50579.40296

PM7_Dipole_Debye 8.78444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 490.63

PM7_COSMO_Volue_cubic_ang 573.83

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.183957655442048

OPENEYE_Name (3~{S})-1-[(4-methoxyphenyl)methyl]-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide

SMILES c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5ccc(cc5)OC)C

Canonical_SMILES COc1ccc(cc1)CN1C[C@H](CC1=O)C(=O)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C

InChI 1/C28H26N4O4/c1-18-3-7-20(8-4-18)26-30-28(36-31-26)21-9-11-23(12-10-21)29-27(34)22-15-25(33)32(17-22)16-19-5-13-24(35-2)14-6-19/h3-14,22H,15-17H2,1-2H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H26N4O4/c1-18-3-7-20(8-4-18)26-30-28(36-31-26)21-9-11-23(12-10-21)29-27(34)22-15-25(33)32(17-22)16-19-5-13-24(35-2)14-6-19/h3-14,22H,15-17H2,1-2H3,(H,29,34)/t22-/m0/s1

AuxInfo 1/1/N:26,27,5,6,7,8,1,2,3,4,9,10,11,12,23,28,24,15,16,13,14,25,17,18,21,19,22,20,32,29,30,31,33,34,36,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;;s22s23s24;s15;;s16;s19d20;d19;s21s24s28;s17s22;d21;d22;s20s30;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-2.4647,2.2391,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-7.2329,7.6343,0;-5.5067,7.4591,0;-3.4208,2.5493,0;-3.9563,.899,0;-7.1313,8.6344,0;-5.4052,8.4592,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-6.42,7.0518,0;-4.1714,1.8809,0;-6.217,9.0519,0;;-1.308,.9518,0;-7.4857,4.5571,0;-5.3309,3.1676,0;-7.2783,3.5789,0;-5.8744,4.391,0;-6.2821,3.4762,0;2.3533,-3.2473,0;-6.9271,10.6317,0;-6.521,6.0569,0;-1.0015,0,0;.3118,.9518,0;-6.622,5.062,0;-5.1226,2.1895,0;-8.4002,4.9616,0;-4.5881,3.837,0;-.5007,1.5426,0;-6.116,10.0468,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.0927,2.5733,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-7.6886,7.4287,0;-5.1016,7.1661,0;-3.5235,3.0387,0;-4.3267,.5632,0;-7.5377,8.9257,0;-4.9486,8.6628,0;-7.2778,3.0789,0;-7.7756,3.5265,0;-5.5809,4.7958,0;-5.4413,4.1411,0;-6.3855,2.987,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-7.2195,10.2261,0;-6.6346,11.0372,0;-7.3326,10.9241,0;-6.0236,6.0064,0;-7.0185,6.1074,0;-5.4941,1.8548,0;

Duplicates CHEMBL5191162_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.sdf

Formula	C₂₈H₂₆N₄O₄
MW	482.54
InChIKey	XGUYKMYUBRBORV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.7187
PSA	97.56
MR	139.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.41818
PM7_Total_Energy_ev	-5714.0989
PM7_Electronic_Energy_ev	-50579.40296
PM7_Dipole_Debye	8.78444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	490.63
PM7_COSMO_Volue_cubic_ang	573.83
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.183957655442048
OPENEYE_Name	(3~{S})-1-[(4-methoxyphenyl)methyl]-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5ccc(cc5)OC)C
Canonical_SMILES	COc1ccc(cc1)CN1C[C@H](CC1=O)C(=O)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C
InChI	1/C28H26N4O4/c1-18-3-7-20(8-4-18)26-30-28(36-31-26)21-9-11-23(12-10-21)29-27(34)22-15-25(33)32(17-22)16-19-5-13-24(35-2)14-6-19/h3-14,22H,15-17H2,1-2H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H26N4O4/c1-18-3-7-20(8-4-18)26-30-28(36-31-26)21-9-11-23(12-10-21)29-27(34)22-15-25(33)32(17-22)16-19-5-13-24(35-2)14-6-19/h3-14,22H,15-17H2,1-2H3,(H,29,34)/t22-/m0/s1
AuxInfo	1/1/N:26,27,5,6,7,8,1,2,3,4,9,10,11,12,23,28,24,15,16,13,14,25,17,18,21,19,22,20,32,29,30,31,33,34,36,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;;s22s23s24;s15;;s16;s19d20;d19;s21s24s28;s17s22;d21;d22;s20s30;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-2.4647,2.2391,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-7.2329,7.6343,0;-5.5067,7.4591,0;-3.4208,2.5493,0;-3.9563,.899,0;-7.1313,8.6344,0;-5.4052,8.4592,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-6.42,7.0518,0;-4.1714,1.8809,0;-6.217,9.0519,0;;-1.308,.9518,0;-7.4857,4.5571,0;-5.3309,3.1676,0;-7.2783,3.5789,0;-5.8744,4.391,0;-6.2821,3.4762,0;2.3533,-3.2473,0;-6.9271,10.6317,0;-6.521,6.0569,0;-1.0015,0,0;.3118,.9518,0;-6.622,5.062,0;-5.1226,2.1895,0;-8.4002,4.9616,0;-4.5881,3.837,0;-.5007,1.5426,0;-6.116,10.0468,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.0927,2.5733,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-7.6886,7.4287,0;-5.1016,7.1661,0;-3.5235,3.0387,0;-4.3267,.5632,0;-7.5377,8.9257,0;-4.9486,8.6628,0;-7.2778,3.0789,0;-7.7756,3.5265,0;-5.5809,4.7958,0;-5.4413,4.1411,0;-6.3855,2.987,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-7.2195,10.2261,0;-6.6346,11.0372,0;-7.3326,10.9241,0;-6.0236,6.0064,0;-7.0185,6.1074,0;-5.4941,1.8548,0;
Duplicates	CHEMBL5191162_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191162_s0.sdf